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OpenMx3.9.9 install problem
Date: 2021/11/03 14:50

Dear Developpers;

I tried to make openMX3.9.9 with intel complers and MKL.
CPUs are i5-9400F, i5-10400.
OS debian bullseye 6 nodes openMPI.

makefile definitions:
MKLROOT = /opt/intel/oneapi/mkl/latest
MPIROOT = /opt/intel/oneapi/mpi/latest
CC = mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I${MKLROOT}/include -I${MKLROOT}/include/fftw
FC = mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp
LIB= -L${MKLROOT}/lib/intel64 -L$(MPIROOT)/lib/release -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lifcore -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lnetcdff -lnetcdf -lm -ldl

ld: Set_Vpot.o: in function `Set_Vpot':
Set_Vpot.c:(.text+0x30f8): undefined reference to `Set_XC_NL1_Grid'
make: *** [makefile:131: openmx] error 1

Where is proper library?
What is roper library name?

many warning are shown as declared implicitly
mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/oneapi/mkl/latest/include -I/opt/intel/oneapi/mkl/latest/include/fftw -I./elpa-2018.05.001 -c DFT.c
DFT.c(1960): warning #266: function "strstr" declared implicitly
if (strstr(nanchar,"nan")!=NULL || strstr(nanchar,"NaN")!=NULL
Is there proper header files?

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Re: OpenMx3.9.9 install problem ( No.1 )
Date: 2021/11/04 01:20
Name: Naoya Yamaguchi

Dear Prof. Hoshino,

>ld: Set_Vpot.o: in function `Set_Vpot':
>Set_Vpot.c:(.text+0x30f8): undefined reference to `Set_XC_NL1_Grid'
>make: *** [makefile:131: openmx] error 1

The error occurs due to the existence of some old files such as `makefile`, and it is related to the following thread.

If you applied the patch of 3.9.9, and use the previous `makefile` you had edited before applying the patch, the error can be resolved by using a new `makefile` included in the patch. After applying the patch, one need to edit the overwritten `makefile` again.

>many warning are shown as declared implicitly
>mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/oneapi/mkl/latest/include -I/opt/intel/oneapi/mkl/latest/include/fftw -I./elpa-2018.05.001 -c DFT.c
>DFT.c(1960): warning #266: function "strstr" declared implicitly
>if (strstr(nanchar,"nan")!=NULL || strstr(nanchar,"NaN")!=NULL
>Is there proper header files?

I guess that this warning appears due to lack of `#include <string.h>` in the beginning of `DFT.c`. In this case, the compiler complemented it so that the obtained executable file can work normally.

Naoya Yamaguchi

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